Kinetics study on the reactions of dimethyl ether with triplet oxygen and hydrogen atoms

Abstract

The reaction kinetics of dimethyl ether (CH3OCH3) with O(3P) and hydrogen atom have been studied. Electronic energies were calculated by single-point energy calculations at the CCSD(T)/cc-PVnZ (n = D, T, Q) levels. Rate coefficients of the reactions were calculated by the canonical variational transition state theory (CVT) with the small curvature tunneling (SCT) correction. The hydrogen-abstraction channels involve the formation of reactant complexes in the entrance channels and show positive temperature dependence. Their branching rates are almost 1.0 at the temperature less than 1000 K.